Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Ag fcc EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 [4.089999961853028] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.35999985 0. 0. ] [ 0. 16.35999985 0. ] [ 0. 0. 16.35999985]] Unrelaxed Cell Vector: [16.359999847412112, 0.0, 16.359999847412112, 0.0, 0.0, 16.359999847412112] Unrelaxed Cell Energy: -729.6000004009044 Energy of Unrelaxed Cell With Vacancy: -729.6000004009044 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:04 -725.775748* 0.0597 FIRE: 1 18:57:04 -725.776263* 0.0570 FIRE: 2 18:57:04 -725.777212* 0.0518 FIRE: 3 18:57:04 -725.778450* 0.0443 FIRE: 4 18:57:04 -725.779791* 0.0349 FIRE: 5 18:57:04 -725.781047* 0.0242 FIRE: 6 18:57:04 -725.782063* 0.0129 FIRE: 7 18:57:04 -725.782748* 0.0107 FIRE: 8 18:57:04 -725.783121* 0.0082 FIRE: 9 18:57:04 -725.783187* 0.0160 FIRE: 10 18:57:04 -725.783207* 0.0156 FIRE: 11 18:57:04 -725.783247* 0.0149 FIRE: 12 18:57:04 -725.783302* 0.0139 FIRE: 13 18:57:04 -725.783369* 0.0125 FIRE: 14 18:57:04 -725.783443* 0.0109 FIRE: 15 18:57:04 -725.783519* 0.0090 FIRE: 16 18:57:04 -725.783591* 0.0070 FIRE: 17 18:57:04 -725.783661* 0.0045 FIRE: 18 18:57:04 -725.783719* 0.0030 FIRE: 19 18:57:04 -725.783758* 0.0020 FIRE: 20 18:57:04 -725.783771* 0.0038 FIRE: 21 18:57:04 -725.783772* 0.0038 FIRE: 22 18:57:04 -725.783773* 0.0037 FIRE: 23 18:57:04 -725.783775* 0.0035 FIRE: 24 18:57:04 -725.783777* 0.0034 FIRE: 25 18:57:04 -725.783780* 0.0032 FIRE: 26 18:57:04 -725.783783* 0.0029 FIRE: 27 18:57:04 -725.783786* 0.0027 FIRE: 28 18:57:04 -725.783789* 0.0023 FIRE: 29 18:57:04 -725.783793* 0.0019 FIRE: 30 18:57:04 -725.783797* 0.0015 FIRE: 31 18:57:04 -725.783801* 0.0010 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965529 Iterations: 272 Function evaluations: 525 Current VFE: 0.9655285563218285 Energy of Supercell: -729.6000004009044 Unrelaxed Cell Volume: 4378.747333479742 Current Relaxed Cell Volume: 4375.727823856109 Current Relaxation Volume: 3.0195096236329846 Current Cell: [[1.63562379e+01 0.00000000e+00 0.00000000e+00] [5.09663406e-05 1.63562382e+01 0.00000000e+00] [3.15710844e-05 3.07364230e-05 1.63562393e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:10 -725.784472* 0.0022 FIRE: 1 18:57:10 -725.784473* 0.0021 FIRE: 2 18:57:10 -725.784475* 0.0019 FIRE: 3 18:57:10 -725.784478* 0.0016 FIRE: 4 18:57:10 -725.784481* 0.0012 FIRE: 5 18:57:10 -725.784484* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965517 Iterations: 228 Function evaluations: 450 Current VFE: 0.9655165664026981 Energy of Supercell: -729.6000004009044 Unrelaxed Cell Volume: 4378.747333479742 Current Relaxed Cell Volume: 4375.718688212193 Current Relaxation Volume: 3.028645267549109 Current Cell: [[1.63562280e+01 0.00000000e+00 0.00000000e+00] [7.88641986e-06 1.63562248e+01 0.00000000e+00] [3.22959078e-05 3.99491030e-05 1.63562284e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:14 -725.784484* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965517 Iterations: 186 Function evaluations: 385 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:18 -725.784484* 0.0009 FIRE: 1 18:57:18 -725.784484* 0.0008 FIRE: 2 18:57:18 -725.784485* 0.0008 FIRE: 3 18:57:18 -725.784486* 0.0007 FIRE: 4 18:57:18 -725.784488* 0.0006 FIRE: 5 18:57:18 -725.784489* 0.0005 FIRE: 6 18:57:18 -725.784491* 0.0005 FIRE: 7 18:57:18 -725.784492* 0.0004 FIRE: 8 18:57:18 -725.784493* 0.0003 FIRE: 9 18:57:18 -725.784494* 0.0002 FIRE: 10 18:57:18 -725.784495* 0.0001 FIRE: 11 18:57:18 -725.784495* 0.0001 FIRE: 12 18:57:18 -725.784495* 0.0001 FIRE: 13 18:57:18 -725.784495* 0.0001 FIRE: 14 18:57:18 -725.784495* 0.0001 FIRE: 15 18:57:18 -725.784495* 0.0001 FIRE: 16 18:57:18 -725.784495* 0.0001 FIRE: 17 18:57:18 -725.784495* 0.0001 FIRE: 18 18:57:18 -725.784495* 0.0001 FIRE: 19 18:57:18 -725.784495* 0.0001 FIRE: 20 18:57:18 -725.784495* 0.0001 Optimization terminated successfully. Current function value: 0.965505 Iterations: 340 Function evaluations: 665 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9655052723652489 Vacancy Formation Energy (unrelaxed): 0.9742521631651471 Unrelaxed Cell Volume: 4378.747333479742 Relaxed Cell Volume: 4375.718688212193 Relaxation Volume: 3.028645267549109 Relaxed Cell Vector: [16.35621308165439, 1.5663671725014258e-05, 16.356213280864374, 2.064004603136528e-06, 2.586915078322959e-06, 16.356213598830884] Unrelaxed Cell Vector: [16.359999847412112, 0.0, 16.359999847412112, 0.0, 0.0, 16.359999847412112] Relaxed Cell: [[1.63562131e+01 0.00000000e+00 0.00000000e+00] [1.56636717e-05 1.63562133e+01 0.00000000e+00] [2.06400460e-06 2.58691508e-06 1.63562136e+01]] Unrelaxed Cell: [[16.35999985 0. 0. ] [ 0. 16.35999985 0. ] [ 0. 0. 16.35999985]] Supercell Size: 5 Unrelaxed Cell: [[20.44999981 0. 0. ] [ 0. 20.44999981 0. ] [ 0. 0. 20.44999981]] Unrelaxed Cell Vector: [20.44999980926514, 0.0, 20.44999980926514, 0.0, 0.0, 20.44999980926514] Unrelaxed Cell Energy: -1425.0000007833958 Energy of Unrelaxed Cell With Vacancy: -1425.0000007833958 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:25 -1421.175749* 0.0597 FIRE: 1 18:57:25 -1421.176263* 0.0570 FIRE: 2 18:57:25 -1421.177213* 0.0518 FIRE: 3 18:57:25 -1421.178450* 0.0443 FIRE: 4 18:57:25 -1421.179791* 0.0349 FIRE: 5 18:57:25 -1421.181048* 0.0242 FIRE: 6 18:57:25 -1421.182064* 0.0129 FIRE: 7 18:57:25 -1421.182751* 0.0107 FIRE: 8 18:57:25 -1421.183128* 0.0082 FIRE: 9 18:57:25 -1421.183205* 0.0160 FIRE: 10 18:57:25 -1421.183227* 0.0157 FIRE: 11 18:57:25 -1421.183268* 0.0149 FIRE: 12 18:57:25 -1421.183326* 0.0139 FIRE: 13 18:57:25 -1421.183398* 0.0125 FIRE: 14 18:57:25 -1421.183477* 0.0109 FIRE: 15 18:57:25 -1421.183559* 0.0090 FIRE: 16 18:57:25 -1421.183639* 0.0070 FIRE: 17 18:57:25 -1421.183719* 0.0046 FIRE: 18 18:57:25 -1421.183792* 0.0032 FIRE: 19 18:57:25 -1421.183850* 0.0022 FIRE: 20 18:57:25 -1421.183887* 0.0038 FIRE: 21 18:57:25 -1421.183906* 0.0060 FIRE: 22 18:57:25 -1421.183915* 0.0074 FIRE: 23 18:57:25 -1421.183917* 0.0073 FIRE: 24 18:57:25 -1421.183923* 0.0070 FIRE: 25 18:57:25 -1421.183930* 0.0067 FIRE: 26 18:57:25 -1421.183939* 0.0062 FIRE: 27 18:57:25 -1421.183949* 0.0057 FIRE: 28 18:57:25 -1421.183960* 0.0051 FIRE: 29 18:57:25 -1421.183971* 0.0044 FIRE: 30 18:57:25 -1421.183983* 0.0036 FIRE: 31 18:57:25 -1421.183994* 0.0026 FIRE: 32 18:57:25 -1421.184004* 0.0015 FIRE: 33 18:57:25 -1421.184012* 0.0010 FIRE: 34 18:57:25 -1421.184017* 0.0011 FIRE: 35 18:57:25 -1421.184020* 0.0018 FIRE: 36 18:57:25 -1421.184021* 0.0024 FIRE: 37 18:57:25 -1421.184022* 0.0024 FIRE: 38 18:57:25 -1421.184023* 0.0023 FIRE: 39 18:57:25 -1421.184024* 0.0022 FIRE: 40 18:57:25 -1421.184025* 0.0020 FIRE: 41 18:57:25 -1421.184027* 0.0018 FIRE: 42 18:57:25 -1421.184029* 0.0016 FIRE: 43 18:57:25 -1421.184030* 0.0013 FIRE: 44 18:57:25 -1421.184032* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965621 Iterations: 435 Function evaluations: 753 Current VFE: 0.9656211297108257 Energy of Supercell: -1425.0000007833958 Unrelaxed Cell Volume: 8552.240885702613 Current Relaxed Cell Volume: 8549.207242776081 Current Relaxation Volume: 3.0336429265316838 Current Cell: [[ 2.04475768e+01 0.00000000e+00 0.00000000e+00] [-1.60922026e-06 2.04475849e+01 0.00000000e+00] [-5.93133569e-07 2.53155569e-06 2.04475828e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:44 -1421.184380* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965621 Iterations: 132 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:46 -1421.184380* 0.0008 FIRE: 1 18:57:46 -1421.184380* 0.0007 FIRE: 2 18:57:46 -1421.184381* 0.0007 FIRE: 3 18:57:46 -1421.184382* 0.0006 FIRE: 4 18:57:46 -1421.184383* 0.0005 FIRE: 5 18:57:46 -1421.184384* 0.0004 FIRE: 6 18:57:46 -1421.184385* 0.0003 FIRE: 7 18:57:46 -1421.184386* 0.0002 FIRE: 8 18:57:46 -1421.184387* 0.0003 FIRE: 9 18:57:46 -1421.184388* 0.0004 FIRE: 10 18:57:46 -1421.184389* 0.0004 FIRE: 11 18:57:46 -1421.184389* 0.0003 FIRE: 12 18:57:46 -1421.184390* 0.0001 FIRE: 13 18:57:46 -1421.184389* 0.0001 FIRE: 14 18:57:46 -1421.184389* 0.0001 FIRE: 15 18:57:46 -1421.184390* 0.0001 FIRE: 16 18:57:46 -1421.184390* 0.0001 FIRE: 17 18:57:46 -1421.184390* 0.0001 FIRE: 18 18:57:46 -1421.184390* 0.0001 FIRE: 19 18:57:46 -1421.184390* 0.0001 FIRE: 20 18:57:46 -1421.184390* 0.0001 Optimization terminated successfully. Current function value: 0.965611 Iterations: 182 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9656111147937736 Vacancy Formation Energy (unrelaxed): 0.9742521631740146 Unrelaxed Cell Volume: 8552.240885702613 Relaxed Cell Volume: 8549.207242776081 Relaxation Volume: 3.0336429265316838 Relaxed Cell Vector: [20.44757824241131, -1.5916139181337457e-06, 20.447579750508268, -6.080612903283613e-07, 2.568635449783726e-06, 20.447579449914713] Unrelaxed Cell Vector: [20.44999980926514, 0.0, 20.44999980926514, 0.0, 0.0, 20.44999980926514] Relaxed Cell: [[ 2.04475782e+01 0.00000000e+00 0.00000000e+00] [-1.59161392e-06 2.04475798e+01 0.00000000e+00] [-6.08061290e-07 2.56863545e-06 2.04475794e+01]] Unrelaxed Cell: [[20.44999981 0. 0. ] [ 0. 20.44999981 0. ] [ 0. 0. 20.44999981]] Supercell Size: 6 Unrelaxed Cell: [[24.53999977 0. 0. ] [ 0. 24.53999977 0. ] [ 0. 0. 24.53999977]] Unrelaxed Cell Vector: [24.53999977111817, 0.0, 24.53999977111817, 0.0, 0.0, 24.53999977111817] Unrelaxed Cell Energy: -2462.4000013538707 Energy of Unrelaxed Cell With Vacancy: -2462.4000013538707 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:57:53 -2458.575749* 0.0597 FIRE: 1 18:57:53 -2458.576264* 0.0570 FIRE: 2 18:57:53 -2458.577213* 0.0518 FIRE: 3 18:57:53 -2458.578451* 0.0443 FIRE: 4 18:57:53 -2458.579792* 0.0349 FIRE: 5 18:57:53 -2458.581048* 0.0242 FIRE: 6 18:57:53 -2458.582065* 0.0129 FIRE: 7 18:57:53 -2458.582751* 0.0107 FIRE: 8 18:57:53 -2458.583129* 0.0082 FIRE: 9 18:57:53 -2458.583206* 0.0160 FIRE: 10 18:57:53 -2458.583228* 0.0157 FIRE: 11 18:57:54 -2458.583269* 0.0149 FIRE: 12 18:57:54 -2458.583328* 0.0139 FIRE: 13 18:57:54 -2458.583399* 0.0125 FIRE: 14 18:57:54 -2458.583479* 0.0109 FIRE: 15 18:57:54 -2458.583562* 0.0090 FIRE: 16 18:57:54 -2458.583642* 0.0070 FIRE: 17 18:57:54 -2458.583724* 0.0046 FIRE: 18 18:57:54 -2458.583798* 0.0032 FIRE: 19 18:57:54 -2458.583859* 0.0023 FIRE: 20 18:57:54 -2458.583901* 0.0037 FIRE: 21 18:57:54 -2458.583926* 0.0060 FIRE: 22 18:57:54 -2458.583945* 0.0074 FIRE: 23 18:57:54 -2458.583967* 0.0078 FIRE: 24 18:57:54 -2458.584000* 0.0071 FIRE: 25 18:57:54 -2458.584043* 0.0051 FIRE: 26 18:57:54 -2458.584083* 0.0023 FIRE: 27 18:57:54 -2458.584101* 0.0017 FIRE: 28 18:57:54 -2458.584103* 0.0016 FIRE: 29 18:57:54 -2458.584107* 0.0014 FIRE: 30 18:57:54 -2458.584113* 0.0012 FIRE: 31 18:57:54 -2458.584119* 0.0009 Relaxation Completed. Steps: 31 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965681 Iterations: 260 Function evaluations: 509 Current VFE: 0.9656809479192816 Energy of Supercell: -2462.4000013538707 Unrelaxed Cell Volume: 14778.272250494101 Current Relaxed Cell Volume: 14775.239500787975 Current Relaxation Volume: 3.0327497061261965 Current Cell: [[2.45383200e+01 0.00000000e+00 0.00000000e+00] [4.20879277e-05 2.45383227e+01 0.00000000e+00] [5.83430141e-05 3.87032040e-05 2.45383203e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:15 -2458.584320* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.965681 Iterations: 219 Function evaluations: 439 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:58:32 -2458.584320* 0.0009 FIRE: 1 18:58:32 -2458.584322* 0.0008 FIRE: 2 18:58:32 -2458.584324* 0.0008 FIRE: 3 18:58:32 -2458.584328* 0.0007 FIRE: 4 18:58:32 -2458.584331* 0.0006 FIRE: 5 18:58:33 -2458.584335* 0.0005 FIRE: 6 18:58:33 -2458.584338* 0.0004 FIRE: 7 18:58:33 -2458.584340* 0.0003 FIRE: 8 18:58:33 -2458.584341* 0.0004 FIRE: 9 18:58:33 -2458.584341* 0.0005 FIRE: 10 18:58:33 -2458.584341* 0.0005 FIRE: 11 18:58:33 -2458.584341* 0.0005 FIRE: 12 18:58:33 -2458.584341* 0.0004 FIRE: 13 18:58:33 -2458.584341* 0.0004 FIRE: 14 18:58:33 -2458.584342* 0.0004 FIRE: 15 18:58:33 -2458.584342* 0.0003 FIRE: 16 18:58:33 -2458.584342* 0.0003 FIRE: 17 18:58:33 -2458.584342* 0.0002 FIRE: 18 18:58:33 -2458.584342* 0.0002 FIRE: 19 18:58:33 -2458.584342* 0.0002 FIRE: 20 18:58:33 -2458.584343* 0.0002 Optimization terminated successfully. Current function value: 0.965659 Iterations: 317 Function evaluations: 609 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9656587510035024 Vacancy Formation Energy (unrelaxed): 0.9742521631460477 Unrelaxed Cell Volume: 14778.272250494101 Relaxed Cell Volume: 14775.239500787975 Relaxation Volume: 3.0327497061261965 Relaxed Cell Vector: [24.53831707614344, 3.842387691833492e-06, 24.538318812609532, -1.867970623635018e-06, -4.201140910024499e-06, 24.538321737053224] Unrelaxed Cell Vector: [24.53999977111817, 0.0, 24.53999977111817, 0.0, 0.0, 24.53999977111817] Relaxed Cell: [[ 2.45383171e+01 0.00000000e+00 0.00000000e+00] [ 3.84238769e-06 2.45383188e+01 0.00000000e+00] [-1.86797062e-06 -4.20114091e-06 2.45383217e+01]] Unrelaxed Cell: [[24.53999977 0. 0. ] [ 0. 24.53999977 0. ] [ 0. 0. 24.53999977]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9742521631651471, 0.9742521631740146, 0.9742521631460477] Formation Energy By Size: [0.9655052723652489, 0.9656111147937736, 0.9656587510035024] Relaxation Volume By Size: [3.028645267549109, 3.0336429265316838, 3.0327497061261965] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.97425216 0.97425216] Fitting Results: (array([ 9.74252163e-01, -1.16295977e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.96550527 0.96561111] Fitting Results: (array([ 0.96572216, -0.01388097]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.02864527 3.03364293] Fitting Results: (array([ 3.03888637, -0.65543069]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.97425216 0.97425216] Fitting Results: (array([9.74252163e-01, 8.29784202e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96561111 0.96565875] Fitting Results: (array([ 0.96572419, -0.01413382]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.03364293 3.03274971] Fitting Results: (array([3.03152276, 0.26502144]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.97425216 0.97425216 0.97425216] Fitting Results: (array([9.74252163e-01, 1.24290861e-09]), array([3.10479671e-22]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96550527 0.96561111 0.96565875] Fitting Results: (array([ 0.96572305, -0.01394527]), array([2.21760974e-13]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.02864527 3.03364293 3.03274971] Fitting Results: (array([ 3.03564777, -0.42136161]), array([2.93883054e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.97425216 0.97425216 0.97425216] Fitting Results: (array([ 9.74252163e-01, 4.93301943e-08, -1.66942163e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.96550527 0.96561111 0.96565875] Fitting Results: (array([ 0.96572582, -0.01523043, 0.00446161]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [3.02864527 3.03364293 3.03274971] Fitting Results: (array([ 3.02557334, 4.25707717, -16.24189588]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.97425216 0.97425216 0.97425216] Fitting Results: (array([ 9.74252163e-01, 2.66236381e-08, -3.22700233e-07]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.96550527 0.96561111 0.96565875] Fitting Results: (array([ 0.96572534, -0.01462359, 0.00862433]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [3.02864527 3.03364293 3.03274971] Fitting Results: (array([ 3.027306 , 2.04794369, -31.39568524]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.97425216 0.97425216 0.97425216] Fitting Results: (array([ 9.74252163e-01, 1.91649299e-08, -8.60440126e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.96550527 0.96561111 0.96565875] Fitting Results: (array([ 0.96572504, -0.01442425, 0.0229957 ]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [3.02864527 3.03364293 3.03274971] Fitting Results: (array([ 3.02842228, 1.32228182, -83.71269855]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.9742521631833176, 0.9742521631076319], [0.9742521631500304], [0.974252163046481], [0.9742521630642901], [0.9742521630757632]] Formation Energy Fits By Size: [[0.965722162587635, 0.9657241853575257], [0.9657230522241138], [0.9657258196484301], [0.96572534369215], [0.9657250370501104]] Relaxation Volume Fits By Size: [[3.038886372021596, 3.031522755019759], [3.035647772153985], [3.025573342607677], [3.027305996318471], [3.028422284703193]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.9742521631076319 "source-unit" "eV" "source-std-uncert-value" 2.219691577928881e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850000001566188 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.9657241853575257 "source-unit" "eV" "source-std-uncert-value" 2.2256998379594093e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 2.850000001566188 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.031522755019759 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006757796144261489 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-b" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-c" { "source-value" 4.089999961853028 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } ]